Computational Database for 3D and 2D materials to accelerate discovery
- 1. Computational Database for 2D and 3D materials to accelerate discovery Publications ▪ “High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory,” Scientific Reports 7, 5179 (2017). ▪ “Computational screening of high-performance optoelectronic materials using OptB88vdW and TBmBJ formalisms “, accepted Scientific Data (2018). ▪ “Elastic properties of bulk and low-dimensional materials using OptB88vdW functional in density functional theory”, submitted. ▪ “Machine learning with force-field inspired descriptors for materials: fast screening and mapping energy landscape”, submitted. ▪ “Evaluation and comparison of classical interatomic potentials through a user- friendly interactive web-interface,” Scientific Data 4, 160125 (2017) K. Choudhary1, F. Tavazza1, F. Y. Congo1, A. C. E. Reid1, K. Garrity1, B. DeCost1, I. Kalish1, R. Beams1, S. Krylyuk1, A. Davydov1, Z. Trautt1, M. W. Newrock1, Q. Zhang2 , S. Chowdhury2, N. V. Nguyen2, G. Cheon3, E. Reed3 1Materials Science and Engineering Division, National Institute of Standards and Technology, MD, USA 2Physical Measurement Laboratoty, National Institute of Standards and Technology, MD, USA 3Department of Materials Science and Engineering, Stanford University, Stanford, California, USA MML/MSED • Enthalpy of formation and enthalpy of exfoliation • Exfoliable materials: <200 meV/atom Motivation • Discover and characterize new low-dimensional materials • Compare with 3D materials • Compare with experimental data whenever possible Optoelectronic properties Elastic properties Energetics Magnetic properties Transport properties • OptB88vdW, TBmBJ and HSE06 bandgaps • Frequency dependent dielectric functions • 6x6 elastic tensors, Poisson’s ratio and phonons • Magnetic moments • Carrier effective mass, Seebeck coefficient and zT Dimensionality of materials • ~ 600 2D monolayer & 30000 3D bulk materials • Lattice constant criteria and data-mining approaches On-going work • Search for new topological insulators • Machine learning for predicting material properties 1D and 0D materials • Effect of exfoliation on low-D materials Webpage: https://jarvis.nist.gov